MMsINC Database Search


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MMsINC code: MMs02175690

Type: Neutral
Formula: C₇H₆INO

SMILES:

Ic1ccccc1C(=O)N

InChI:

InChI=1/C7H6INO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8329 kcal/mol

Physical Properties
Molecular Weight: 247.035 g/mol	logS: -2.62852	SlogP: 1.3901	Reactive groups: 0

Topological Properties
Globularity: 1.92649e-07	Sterimol/B1: 2.35598	Sterimol/B2: 2.36002	Sterimol/B3: 2.51172
Sterimol/B4: 6.99903	Sterimol/L: 9.85322

Surface and Volume Properties
Accessible surface: 327.967	Positive charged surface: 142.54	Negative charged surface: 185.427	Volume: 149.625
Hydrophobic surface: 240.361	Hydrophilic surface: 87.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.